3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C41H48FN5O4 — CID 163574485

About 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 163574485) has the molecular formula C41H48FN5O4 and a molecular weight of 693.86 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 163574485
• Molecular Formula: C41H48FN5O4
• Molecular Weight: 693.86 g/mol
• Exact Mass: 693.37
• IUPAC Name: 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(F)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C41H48FN5O4/c1-45-25-34(32-5-3-4-6-33(32)41(45)50)30-23-36(42)35(38(24-30)51-2)26-47-19-14-27(15-20-47)13-18-46-21-16-29(17-22-46)28-7-9-31(10-8-28)43-37-11-12-39(48)44-40(37)49/h3-10,23-25,27,29,37,43H,11-22,26H2,1-2H3,(H,44,48,49)
• InChIKey: GCGNJMFYXGSVIH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.86
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 163574485) is 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(F)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is GCGNJMFYXGSVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN5O4/c1-45-25-34(32-5-3-4-6-33(32)41(45)50)30-23-36(42)35(38(24-30)51-2)26-47-19-14-27(15-20-47)13-18-46-21-16-29(17-22-46)28-7-9-31(10-8-28)43-37-11-12-39(48)44-40(37)49/h3-10,23-25,27,29,37,43H,11-22,26H2,1-2H3,(H,44,48,49).

What are the key properties of 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 693.86 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163574485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).